N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(3,4-dimethylphenyl)oxamide

C20H22N2O5 — CID 90497869

IUPACN-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(3,4-dimethylphenyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)NCC(C)(O)c2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C20H22N2O5/c1-12-4-6-15(8-13(12)2)22-19(24)18(23)21-10-20(3,25)14-5-7-16-17(9-14)27-11-26-16/h4-9,25H,10-11H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyZZTXPPQZYXBAGO-UHFFFAOYSA-N
MW370.41 g/mol
LogP1.99
Rot. Bonds4

About N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(3,4-dimethylphenyl)oxamide

N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(3,4-dimethylphenyl)oxamide (PubChem CID 90497869) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(3,4-dimethylphenyl)oxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(3,4-dimethylphenyl)oxamide
PubChem CID90497869
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(3,4-dimethylphenyl)oxamide
SMILESCc1ccc(NC(=O)C(=O)NCC(C)(O)c2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C20H22N2O5/c1-12-4-6-15(8-13(12)2)22-19(24)18(23)21-10-20(3,25)14-5-7-16-17(9-14)27-11-26-16/h4-9,25H,10-11H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyZZTXPPQZYXBAGO-UHFFFAOYSA-N
XLogP1.99
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(3-chloro-4-methylphenyl)oxamide
CID 90497892
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(5-methyl-1,2-oxazol-3-yl)oxamide
CID 71781935
N'-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N-(2-morpholin-4-ylethyl)oxamide
CID 90497880
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-tert-butylbenzamide
CID 90497716
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,4-dimethylbenzenesulfonamide
CID 90497781
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]benzamide
CID 95982841
1-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-(4-ethoxyphenyl)urea
CID 90497922
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2,5-dimethylfuran-3-carboxamide
CID 95982851
N-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylanilino)propanamide
CID 109035569
N'-(3,4-dimethylphenyl)-N-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]oxamide
CID 95983351
N'-(1,3-benzodioxol-5-yl)-N-(3-hydroxy-4,4-dimethylpentyl)oxamide
CID 90523588
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]furan-2-carboxamide
CID 71781872

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(3,4-dimethylphenyl)oxamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(3,4-dimethylphenyl)oxamide (CID 90497869) is N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(3,4-dimethylphenyl)oxamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(3,4-dimethylphenyl)oxamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(3,4-dimethylphenyl)oxamide is Cc1ccc(NC(=O)C(=O)NCC(C)(O)c2ccc3c(c2)OCO3)cc1C.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(3,4-dimethylphenyl)oxamide?
The InChIKey is ZZTXPPQZYXBAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-12-4-6-15(8-13(12)2)22-19(24)18(23)21-10-20(3,25)14-5-7-16-17(9-14)27-11-26-16/h4-9,25H,10-11H2,1-3H3,(H,21,23)(H,22,24).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(3,4-dimethylphenyl)oxamide?
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(3,4-dimethylphenyl)oxamide has a molecular weight of 370.41 g/mol, XLogP of 1.99, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-N'-(3,4-dimethylphenyl)oxamide is sourced from PubChem (CID 90497869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).